2-amino-3,6-dichlorobenzenesulfinic acid

C6H5Cl2NO2S — CID 57078387

IUPAC2-amino-3,6-dichlorobenzenesulfinic acid
SMILESNc1c(Cl)ccc(Cl)c1S(=O)O
InChIInChI=1S/C6H5Cl2NO2S/c7-3-1-2-4(8)6(5(3)9)12(10)11/h1-2H,9H2,(H,10,11)
InChIKeyOKCUIJWKQQRZQL-UHFFFAOYSA-N
MW226.08 g/mol
LogP2.16
Rot. Bonds1

About 2-amino-3,6-dichlorobenzenesulfinic acid

2-amino-3,6-dichlorobenzenesulfinic acid (PubChem CID 57078387) has the molecular formula C6H5Cl2NO2S and a molecular weight of 226.08 g/mol. Its IUPAC name is 2-amino-3,6-dichlorobenzenesulfinic acid.

Molecular Properties

Compound Name2-amino-3,6-dichlorobenzenesulfinic acid
PubChem CID57078387
Molecular FormulaC6H5Cl2NO2S
Molecular Weight226.08 g/mol
Exact Mass224.94
IUPAC Name2-amino-3,6-dichlorobenzenesulfinic acid
SMILESNc1c(Cl)ccc(Cl)c1S(=O)O
InChIInChI=1S/C6H5Cl2NO2S/c7-3-1-2-4(8)6(5(3)9)12(10)11/h1-2H,9H2,(H,10,11)
InChIKeyOKCUIJWKQQRZQL-UHFFFAOYSA-N
XLogP2.16
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.08
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,6-dichlorobenzenesulfinic acid?
The IUPAC name of 2-amino-3,6-dichlorobenzenesulfinic acid (CID 57078387) is 2-amino-3,6-dichlorobenzenesulfinic acid.
What is the SMILES notation for 2-amino-3,6-dichlorobenzenesulfinic acid?
The canonical SMILES for 2-amino-3,6-dichlorobenzenesulfinic acid is Nc1c(Cl)ccc(Cl)c1S(=O)O.
What is the InChIKey of 2-amino-3,6-dichlorobenzenesulfinic acid?
The InChIKey is OKCUIJWKQQRZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2NO2S/c7-3-1-2-4(8)6(5(3)9)12(10)11/h1-2H,9H2,(H,10,11).
What are the key properties of 2-amino-3,6-dichlorobenzenesulfinic acid?
2-amino-3,6-dichlorobenzenesulfinic acid has a molecular weight of 226.08 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,6-dichlorobenzenesulfinic acid is sourced from PubChem (CID 57078387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).